Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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Species | Name | Experimental Angle | Calculated Angle | Difference |
---|---|---|---|---|
CH3CHClCH3 | Propane, 2-chloro- | 109.4 | 107.6 | 1.8 |
CH2ClCHCl2 | 1,1,2-trichloroethane | 106.4 | 107.4 | -1.0 |
CH2ClCHCl2 | 1,1,2-trichloroethane | 107.9 | 109.3 | -1.4 |
CF2CCl2 | difluorodichloroethylene | 120.5 | 120.9 | -0.4 |
ClCOClCO | Oxalyl chloride | 111.7 | 107.6 | 4.1 |
CH2ClCHO | chloroacetaldehyde | 110.4 | 107.7 | 2.7 |
CH2ClCH2CH3 | Propane, 1-chloro- | 111.3 | 110.3 | 1.0 |
CH2ClCH2CH3 | Propane, 1-chloro- | 112.2 | 110.3 | 1.9 |
CH2ClCCCl | 1,3-dichloropropyne | 112.1 | 110.6 | 1.6 |
CH2ClCCCl | 1,3-dichloropropyne | 176.6 | 179.6 | -3.0 |
C2H2ClF | 1-chloro-1-fluoroethylene | 126.3 | 122.2 | 4.1 |
C2Cl2 | dichloroacetylene | 180.0 | 180.0 | 0.0 |
C3H5Cl | 1-chloro-1-propene(Z) | 125.2 | 122.6 | 2.6 |
C3H5Cl | 1-chloro-1-propene(E) | 121.9 | 121.3 | 0.6 |
MP4/3-21G for aCCCl
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-4 | -3 | -2 | -1 | 0 | 1 | 2 | 3 | 4 | 5 | 6 | 7 | 8 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH2ClCCCl | 1,3-dichloropropyne | -3.0 |
Most positive difference | ClCOClCO | Oxalyl chloride | 4.1 |